2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol

C14H16N2S — CID 116998399

IUPAC2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol
SMILESCNc1cccc(Cc2ccc(N)c(S)c2)c1
InChIInChI=1S/C14H16N2S/c1-16-12-4-2-3-10(8-12)7-11-5-6-13(15)14(17)9-11/h2-6,8-9,16-17H,7,15H2,1H3
InChIKeyXKPSFEFNFQBTKA-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.19
Rot. Bonds3

About 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol

2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol (PubChem CID 116998399) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol.

Molecular Properties

Compound Name2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol
PubChem CID116998399
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol
SMILESCNc1cccc(Cc2ccc(N)c(S)c2)c1
InChIInChI=1S/C14H16N2S/c1-16-12-4-2-3-10(8-12)7-11-5-6-13(15)14(17)9-11/h2-6,8-9,16-17H,7,15H2,1H3
InChIKeyXKPSFEFNFQBTKA-UHFFFAOYSA-N
XLogP3.19
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-N-methylaniline
CID 147410245
O-[[3-(methylamino)phenyl]methyl]hydroxylamine
CID 143975046
3-(aminomethyl)-N-methylaniline;ethane;molecular hydrogen
CID 144618265
3-(methoxymethyl)-N-methylaniline
CID 23080905
[3-(methylamino)phenyl]methanesulfonamide
CID 71121973
N-methyl-3-[(2,4,5-trimethylphenyl)methyl]aniline
CID 116925902
2-amino-4-(methylamino)benzenethiol;ethane
CID 142272168
3-[(2,4-dimethylphenyl)methyl]-N-methylaniline
CID 116925863
3-(azidomethyl)-N-methylaniline
CID 150848183
N-methyl-3-[(3-methylquinolin-6-yl)methyl]aniline
CID 116997422
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol
CID 116998405

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol?
The IUPAC name of 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol (CID 116998399) is 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol.
What is the SMILES notation for 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol?
The canonical SMILES for 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol is CNc1cccc(Cc2ccc(N)c(S)c2)c1.
What is the InChIKey of 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol?
The InChIKey is XKPSFEFNFQBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-16-12-4-2-3-10(8-12)7-11-5-6-13(15)14(17)9-11/h2-6,8-9,16-17H,7,15H2,1H3.
What are the key properties of 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol?
2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol has a molecular weight of 244.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-(methylamino)phenyl]methyl]benzenethiol is sourced from PubChem (CID 116998399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).